Theoretical Study of the effects of some electron donating groups on intramolecular hydrogen bonding in a phosphorus ylide of pyrrole
کد مقاله : 1103-PHYSCHEM20
افسانه آزادی *1، مهدی شهرکی2، سیدمصطفی حبیبی خراسانی3
1دانشگاه سیستان و بلوچستان
2استادیار/دانشگاه سیستان و بلوجستان
3دانشگاه سیستان و بلوجستان
چکیده مقاله:
In this paper, Effects of electron-donating groups substituent are (separately) in the position α and β, a pyrrole ring, 2-substituted pyrrole stable phosphorus ylide (dimethyl 2-(1H-pyrrol-2-yl)-3-(triphenyl phosphoran ylidene, on the strength of intramolecular hydrogen bonding (IHB), N-H…O, is studied. For this purpose from quantum mechanical calculations using density functional theory (DFT) in both HF and B3LYP with basis set 6-31++ g (d, p) natural bond orbital (NBO) as well as calculations and the theory of atoms in molecules (AIM) is used. Analysis of the data obtained in this paper show that with increasing electron donating obvious strength of substitution, intramolecular hydrogen bond strength (N-H ... O) is reduced.
کلیدواژه ها:
Ylide, Intramolecular hydrogen bonding; AIM; NBO; Electron-donating group
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